@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439426 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 11.5243 -9.9108 -4.6345 O.2 1 noname -0.2956 2 C1 12.5373 -10.5337 -4.2395 C.2 1 noname 0.0144 3 N1 13.1722 -11.3447 -5.1194 N.3 1 noname -0.0707 4 C2 12.9953 -10.3857 -2.9064 C.2 1 noname -0.0040 5 C3 12.7462 -11.5177 -6.4624 C.3 1 noname 0.0509 6 C4 12.3222 -9.5236 -2.0074 C.2 1 noname 0.0018 7 C5 14.1292 -11.0886 -2.4383 C.2 1 noname -0.0101 8 C6 12.0111 -12.7866 -6.5853 C.2 1 noname -0.0459 9 C7 13.7941 -11.1716 -7.5304 C.3 1 noname -0.0281 10 C8 12.5201 -10.3396 -7.4223 C.3 1 noname -0.0281 11 C9 12.7642 -9.3616 -0.6773 C.2 1 noname -0.0533 12 C10 14.5812 -10.9396 -1.1163 C.2 1 noname 0.0033 13 C11 12.7031 -14.0116 -6.6523 C.2 1 noname -0.0513 14 C12 10.6031 -12.7816 -6.6303 C.2 1 noname -0.0513 15 N2 12.1641 -8.5455 0.2367 N.3 1 noname 0.0230 16 C13 13.9051 -10.0805 -0.2382 C.2 1 noname 0.0463 17 C14 11.9950 -15.2196 -6.7682 C.2 1 noname -0.0590 18 C15 9.8940 -13.9895 -6.7462 C.2 1 noname -0.0590 19 C16 12.6051 -8.4015 1.5068 C.2 1 noname -0.0238 20 C17 11.0871 -7.7514 0.1187 C.2 1 noname -0.0435 21 N3 14.3341 -9.9265 1.0417 N.2 1 noname -0.2160 22 C18 10.5900 -15.2095 -6.8162 C.2 1 noname -0.0612 23 N4 11.8400 -7.5404 2.2008 N.2 1 noname -0.2057 24 C19 13.7320 -9.1114 1.9458 C.2 1 noname 0.0795 25 C20 10.8920 -7.1284 1.3448 C.2 1 noname 0.0251 26 N5 14.1740 -8.9664 3.2159 N.3 1 noname -0.0882 27 C21 15.2980 -9.6303 3.7879 C.3 1 noname 0.0130 28 C22 16.6189 -9.2573 3.0870 C.3 1 noname -0.0349 29 C23 15.1159 -11.1603 3.8250 C.3 1 noname -0.0349 30 C24 17.8049 -9.9243 3.8010 C.3 1 noname -0.0255 31 C25 16.3079 -11.8193 4.5370 C.3 1 noname -0.0255 32 C26 17.6219 -11.4502 3.8321 C.3 1 noname 0.0542 33 O2 18.7118 -12.0382 4.5281 O.3 1 noname -0.3930 34 H1 13.9502 -11.8377 -4.8204 H 1 noname 0.1322 35 H2 11.5022 -9.0055 -2.3243 H 1 noname 0.0651 36 H3 14.6402 -11.7196 -3.0563 H 1 noname 0.0631 37 H4 13.9431 -11.8076 -8.4043 H 1 noname 0.0290 38 H5 14.7481 -10.7276 -7.2463 H 1 noname 0.0290 39 H6 12.5691 -9.3156 -7.0533 H 1 noname 0.0290 40 H7 11.7641 -10.4006 -8.2053 H 1 noname 0.0290 41 H8 15.4031 -11.4545 -0.7983 H 1 noname 0.0646 42 H9 13.7231 -14.0245 -6.6172 H 1 noname 0.0626 43 H10 10.0940 -11.8985 -6.5763 H 1 noname 0.0626 44 H11 12.5000 -16.1055 -6.8182 H 1 noname 0.0622 45 H12 8.8740 -13.9815 -6.7792 H 1 noname 0.0622 46 H13 10.5110 -7.6214 -0.7141 H 1 noname 0.0812 47 H14 10.0749 -16.0865 -6.9001 H 1 noname 0.0622 48 H15 10.1470 -6.4653 1.5608 H 1 noname 0.0853 49 H16 13.6789 -8.3564 3.7859 H 1 noname 0.1300 50 H17 15.3679 -9.2843 4.8200 H 1 noname 0.0468 51 H18 16.7499 -8.1753 3.1100 H 1 noname 0.0283 52 H19 16.6039 -9.5903 2.0490 H 1 noname 0.0283 53 H20 15.0479 -11.5573 2.8130 H 1 noname 0.0283 54 H21 14.1988 -11.4033 4.3630 H 1 noname 0.0283 55 H22 18.7258 -9.6822 3.2701 H 1 noname 0.0293 56 H23 17.8739 -9.5463 4.8221 H 1 noname 0.0293 57 H24 16.1808 -12.9012 4.5221 H 1 noname 0.0293 58 H25 16.3438 -11.4802 5.5731 H 1 noname 0.0293 59 H26 17.6048 -11.8332 2.8101 H 1 noname 0.0600 60 H27 18.6748 -13.0162 4.5832 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 10 1 11 6 11 1 12 6 35 1 13 7 12 2 14 7 36 1 15 8 13 2 16 8 14 1 17 9 10 1 18 9 37 1 19 9 38 1 20 10 39 1 21 10 40 1 22 11 15 1 23 11 16 2 24 12 16 1 25 12 41 1 26 13 17 1 27 13 42 1 28 14 18 2 29 14 43 1 30 15 19 1 31 15 20 1 32 16 21 1 33 17 22 2 34 17 44 1 35 18 22 1 36 18 45 1 37 19 23 2 38 19 24 1 39 20 25 2 40 20 46 1 41 21 24 2 42 22 47 1 43 23 25 1 44 24 26 1 45 25 48 1 46 26 27 1 47 26 49 1 48 27 28 1 49 27 29 1 50 27 50 1 51 28 30 1 52 28 51 1 53 28 52 1 54 29 31 1 55 29 53 1 56 29 54 1 57 30 32 1 58 30 55 1 59 30 56 1 60 31 32 1 61 31 57 1 62 31 58 1 63 32 33 1 64 32 59 1 65 33 60 1 @SUBSTRUCTURE 1 noname 1